2015 | Dinmol USAL https://dinmol-usal.es GIR Dinámica Molecular - Univ. Salamanca Sat, 06 Jun 2020 15:39:34 +0000 es hourly 1 https://wordpress.org/?v=6.2.4 https://dinmol-usal.es/wp-content/uploads/2020/04/favicon.png 2015 | Dinmol USAL https://dinmol-usal.es 32 32 A semiclassical treatment of the ℓ – j correlation in atom-diatom collisions https://dinmol-usal.es/a-semiclassical-treatment-of-the-%e2%84%93-j-correlation-in-atom-diatom-collisions https://dinmol-usal.es/a-semiclassical-treatment-of-the-%e2%84%93-j-correlation-in-atom-diatom-collisions#respond Tue, 19 May 2020 09:33:29 +0000 http://dinmol-usal.es/a-semiclassical-treatment-of-the-%e2%84%93-j-correlation-in-atom-diatom-collisions A semiclassical treatment of the ℓ – j correlation in atom-diatom collisions

Authors:Aldegunde, L. González–Sánchez, P. G. Jambrina, V. Sáez-Rábanos, and F. J. Aoiz

Ref.Chem. Phys. 143, 064302 (2015) DOI: 10.1007/978-3-540-79747-0_19

]]> https://dinmol-usal.es/a-semiclassical-treatment-of-the-%e2%84%93-j-correlation-in-atom-diatom-collisions/feed 0 Computing rotational energy transfers of OD−/OH−  in collisions with Rb: Isotopic effects and inelastic rates at cold ion-trap conditions https://dinmol-usal.es/computing-rotational-energy-transfers-of-od%e2%88%92-oh%e2%88%92-in-collisions-with-rb-isotopic-effects-and-inelastic-rates-at-cold-ion-trap-conditions https://dinmol-usal.es/computing-rotational-energy-transfers-of-od%e2%88%92-oh%e2%88%92-in-collisions-with-rb-isotopic-effects-and-inelastic-rates-at-cold-ion-trap-conditions#respond Tue, 19 May 2020 09:32:15 +0000 http://dinmol-usal.es/computing-rotational-energy-transfers-of-od%e2%88%92-oh%e2%88%92-in-collisions-with-rb-isotopic-effects-and-inelastic-rates-at-cold-ion-trap-conditions Computing rotational energy transfers of OD−/OH−  in collisions with Rb: Isotopic effects and inelastic rates at cold ion-trap conditions

Authors:González-Sánchez, F.A. Gianturco, F. Carelli, R. Wester

Ref.New  J. Phys. 17, 123003 (2015) DOI: 10.1088/1367-2630/17/12/123003

]]> https://dinmol-usal.es/computing-rotational-energy-transfers-of-od%e2%88%92-oh%e2%88%92-in-collisions-with-rb-isotopic-effects-and-inelastic-rates-at-cold-ion-trap-conditions/feed 0 Influence of the Reactants Rotational Excitation on the H + D2(v = 0, j) Reactivity https://dinmol-usal.es/influence-of-the-reactants-rotational-excitation-on-the-h-d2v-0-j-reactivity https://dinmol-usal.es/influence-of-the-reactants-rotational-excitation-on-the-h-d2v-0-j-reactivity#respond Tue, 19 May 2020 09:31:41 +0000 http://dinmol-usal.es/influence-of-the-reactants-rotational-excitation-on-the-h-d2v-0-j-reactivity Influence of the Reactants Rotational Excitation on the H + D2(v = 0, j) Reactivity

Authors:Aldegunde, P. G. Jambrina, L. González-Sanchez, V. J. Herrero and F. J. Aoiz

Ref.Phys. Chem. A 119, 12245-12254 (2015) DOI:10.1021/acs.jpca.5b06286

]]> https://dinmol-usal.es/influence-of-the-reactants-rotational-excitation-on-the-h-d2v-0-j-reactivity/feed 0 Collisional state-changing of OH ̄  rotations by interaction with Rb atoms in cold traps https://dinmol-usal.es/collisional-state-changing-of-oh-rotations-by-interaction-with-rb-atoms-in-cold-traps https://dinmol-usal.es/collisional-state-changing-of-oh-rotations-by-interaction-with-rb-atoms-in-cold-traps#respond Tue, 19 May 2020 09:31:02 +0000 http://dinmol-usal.es/collisional-state-changing-of-oh-rotations-by-interaction-with-rb-atoms-in-cold-traps Collisional state-changing of OH ̄  rotations by interaction with Rb atoms in cold traps

Authors:González-Sánchez, F. Carelli, F. A. Gianturco, R. Wester

Ref.Chem. Phys.   462, 111-118 (2015) DOI111jchemphys111

]]> https://dinmol-usal.es/collisional-state-changing-of-oh-rotations-by-interaction-with-rb-atoms-in-cold-traps/feed 0 Dispersion energy shifts among N bodies with arbitrary electric multipole polarisability: molecular QED theory https://dinmol-usal.es/dispersion-energy-shifts-among-n-bodies-with-arbitrary-electric-multipole-polarisability-molecular-qed-theory https://dinmol-usal.es/dispersion-energy-shifts-among-n-bodies-with-arbitrary-electric-multipole-polarisability-molecular-qed-theory#respond Tue, 19 May 2020 09:30:22 +0000 http://dinmol-usal.es/dispersion-energy-shifts-among-n-bodies-with-arbitrary-electric-multipole-polarisability-molecular-qed-theory Dispersion energy shifts among N bodies with arbitrary electric multipole polarisability: molecular QED theory

Authors:Aldegunde, A. Salam

Ref.Molecular Physics 113, 226-231 (2015) DOI: 10.1080/00268976.2014.927077

]]> https://dinmol-usal.es/dispersion-energy-shifts-among-n-bodies-with-arbitrary-electric-multipole-polarisability-molecular-qed-theory/feed 0 Accurate time-dependent wave packet calculations for the O+ + H2® OH+ + H ion-molecule reaction https://dinmol-usal.es/accurate-time-dependent-wave-packet-calculations-for-the-o-h2-oh-h-ion-molecule-reaction https://dinmol-usal.es/accurate-time-dependent-wave-packet-calculations-for-the-o-h2-oh-h-ion-molecule-reaction#respond Tue, 19 May 2020 09:29:51 +0000 http://dinmol-usal.es/accurate-time-dependent-wave-packet-calculations-for-the-o-h2-oh-h-ion-molecule-reaction Accurate time-dependent wave packet calculations for the O+ + H2® OH+ + H ion-molecule reaction

Authors:Bulut, J. F. Castillo, P. G. Jambrina, J. Klos, O. Roncero, F. J. Aoiz, L. Bañares

Ref.Phys. Chem. A 119, 11951-11962, (2015), DOI doi.org/10.1021/acs.jpca.5b00815

]]> https://dinmol-usal.es/accurate-time-dependent-wave-packet-calculations-for-the-o-h2-oh-h-ion-molecule-reaction/feed 0 Cold and ultracold dynamics of the barrierless D+ + H2 reaction: Quantum reactive calculations for ~R-4 long range interaction potentials https://dinmol-usal.es/cold-and-ultracold-dynamics-of-the-barrierless-d-h2-reaction-quantum-reactive-calculations-for-r-4-long-range-interaction-potentials https://dinmol-usal.es/cold-and-ultracold-dynamics-of-the-barrierless-d-h2-reaction-quantum-reactive-calculations-for-r-4-long-range-interaction-potentials#respond Tue, 19 May 2020 09:29:23 +0000 http://dinmol-usal.es/cold-and-ultracold-dynamics-of-the-barrierless-d-h2-reaction-quantum-reactive-calculations-for-r-4-long-range-interaction-potentials Cold and ultracold dynamics of the barrierless D+ + H2 reaction: Quantum reactive calculations for ~R-4 long range interaction potentials

Authors:Lara, P. G. Jambrina, F. J. Aoiz, J-M. Launay

Ref.Chem. Phys. 143, 204305, (2015), DOI doi.org/10.1063/1.4936144

]]> https://dinmol-usal.es/cold-and-ultracold-dynamics-of-the-barrierless-d-h2-reaction-quantum-reactive-calculations-for-r-4-long-range-interaction-potentials/feed 0 Mutations decouple proton transfer from phosphate cleavage in the dutpase catalytic reactions https://dinmol-usal.es/mutations-decouple-proton-transfer-from-phosphate-cleavage-in-the-dutpase-catalytic-reactions https://dinmol-usal.es/mutations-decouple-proton-transfer-from-phosphate-cleavage-in-the-dutpase-catalytic-reactions#respond Tue, 19 May 2020 09:27:59 +0000 http://dinmol-usal.es/mutations-decouple-proton-transfer-from-phosphate-cleavage-in-the-dutpase-catalytic-reactions Mutations decouple proton transfer from phosphate cleavage in the dutpase catalytic reactions

Authors:A. Lopata, P. G. Jambrina, P. K. Sharma, B. R. Brooks, J. Toth, B. G. Vertessy, E. Rosta

Ref.ACS Catal. 5, 3225-3237, (2015), DOI doi.org/10.1021/cs502087f

]]> https://dinmol-usal.es/mutations-decouple-proton-transfer-from-phosphate-cleavage-in-the-dutpase-catalytic-reactions/feed 0 Beyond universality: Parametrizing ultracold complex-mediated reactions using statistical assumptions https://dinmol-usal.es/beyond-universality-parametrizing-ultracold-complex-mediated-reactions-using-statistical-assumptions https://dinmol-usal.es/beyond-universality-parametrizing-ultracold-complex-mediated-reactions-using-statistical-assumptions#respond Tue, 19 May 2020 09:27:27 +0000 http://dinmol-usal.es/beyond-universality-parametrizing-ultracold-complex-mediated-reactions-using-statistical-assumptions Beyond universality: Parametrizing ultracold complex-mediated reactions using statistical assumptions

Authors:Lara, P. G. Jambrina, J-M. Launay, F. J. Aoiz

Ref.Phys. Rev. A. 91, 030701(R), (2015), DOI :doi.org/10.1103/PhysRevA.91.030701

]]> https://dinmol-usal.es/beyond-universality-parametrizing-ultracold-complex-mediated-reactions-using-statistical-assumptions/feed 0 Divergence from the classical hydroboration reactivity; boron containing materials through a hydroboration cascade of small cyclic dienes. https://dinmol-usal.es/divergence-from-the-classical-hydroboration-reactivity-boron-containing-materials-through-a-hydroboration-cascade-of-small-cyclic-dienes https://dinmol-usal.es/divergence-from-the-classical-hydroboration-reactivity-boron-containing-materials-through-a-hydroboration-cascade-of-small-cyclic-dienes#respond Tue, 19 May 2020 09:17:04 +0000 http://dinmol-usal.es/divergence-from-the-classical-hydroboration-reactivity-boron-containing-materials-through-a-hydroboration-cascade-of-small-cyclic-dienes Divergence from the classical hydroboration reactivity; boron containing materials through a hydroboration cascade of small cyclic dienes.

Authors:A. Andreou, M. Leskes, P. G. Jambrina, G. J. Tustin, C. P. Grey, E. Rosta, O. A. Scherman

Ref.Chem. Sci. 6, 6262-6269, (2015), DOI doi.org/10.1039/C4SC02729A

]]> https://dinmol-usal.es/divergence-from-the-classical-hydroboration-reactivity-boron-containing-materials-through-a-hydroboration-cascade-of-small-cyclic-dienes/feed 0